N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 661005
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2c(CNC(=O)C(N3CCCC3)c3cnccc3)cccn2)cncc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H22N6O/c27-20(18(25-10-1-2-11-25)16-5-3-7-21-13-16)24-14-17-6-4-8-23-19(17)26-12-9-22-15-26/h3-9,12-13,15,18H,1-2,10-11,14H2,(H,24,27)
• InChIKey: IPJXDZOLLVVHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.009938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1706123
• LogD (pH = 7.4): 0.79760003
• Log P: 1.0738634
• 摩尔折射率: 113.2512 cm^3
• 极化性: 39.43078 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.78
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6